3-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 603242
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)CN1C(=O)NC(C1=O)(C)C)OC
• InChI: InChI=1S/C19H25N3O5/c1-19(2)17(24)22(18(25)20-19)11-16(23)21-8-7-12(10-21)14-9-13(26-3)5-6-15(14)27-4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,20,25)
• InChIKey: RKNNZWAXIINPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-{2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-5,5-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.196725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48260942
• LogD (pH = 7.4): 0.48254174
• Log P: 0.4826103
• 摩尔折射率: 97.8842 cm^3
• 极化性: 37.861015 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.06
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5